2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C19H20ClN3O — CID 110652461

IUPAC2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCC(C)(C)c1ccccc1NCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H20ClN3O/c1-19(2,3)15-6-4-5-7-16(15)21-12-17-22-23-18(24-17)13-8-10-14(20)11-9-13/h4-11,21H,12H2,1-3H3
InChIKeyBCVSIFJPHZLERS-UHFFFAOYSA-N
MW341.84 g/mol
LogP5.30
Rot. Bonds4

About 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110652461) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110652461
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCC(C)(C)c1ccccc1NCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H20ClN3O/c1-19(2,3)15-6-4-5-7-16(15)21-12-17-22-23-18(24-17)13-8-10-14(20)11-9-13/h4-11,21H,12H2,1-3H3
InChIKeyBCVSIFJPHZLERS-UHFFFAOYSA-N
XLogP5.30
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.84
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110651760
2,3-dichloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652526
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110652520
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652448
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
2-fluoro-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651735
2-ethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651725
2-bromo-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652370
2,4-dichloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652386
2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 60683451
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenol;hydrochloride
CID 127026210
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652972

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110652461) is 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is CC(C)(C)c1ccccc1NCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is BCVSIFJPHZLERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-19(2,3)15-6-4-5-7-16(15)21-12-17-22-23-18(24-17)13-8-10-14(20)11-9-13/h4-11,21H,12H2,1-3H3.
What are the key properties of 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 341.84 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110652461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).